(5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-(3-ethoxy-4-methoxyphenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 345302
• 分子式: C25H29ClN2O3
• 平均质量: 440.96236
• 单一同位素质量: 440.18667048
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(c(cc1)OC)OCC)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: CCOc1cc(ccc1OC)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C25H29ClN2O3/c1-3-31-23-13-18(8-9-22(23)30-2)21-14-19-16-27(15-17-6-4-7-20(26)12-17)24(29)25(19)10-5-11-28(21)25/h4,6-9,12-13,19,21H,3,5,10-11,14-16H2,1-2H3/t19-,21-,25-/m0/s1
• InChIKey: FMIIPZVGEBHHMV-OWHZGTRUSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-(3-ethoxy-4-methoxyphenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-(3-ethoxy-4-methoxyphenyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(3-chlorobenzyl)-5-(3-ethoxy-4-methoxyphenyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4615775
• LogD (pH = 7.4): 3.2348757
• Log P: 4.050723
• 摩尔折射率: 121.8957 cm^3
• 极化性: 47.62185 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.56
• LOG S: -4.16
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3